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MMsINC code: MMs02279033

Type: Ionized
Formula: C₂₁H₃₀NO₂+

SMILES:

O(C)c1ccc(OC)cc1C([NH2+]C(C)c1ccccc1)CC(C)C

InChI:

InChI=1/C21H29NO2/c1-15(2)13-20(22-16(3)17-9-7-6-8-10-17)19-14-18(23-4)11-12-21(19)24-5/h6-12,14-16,20,22H,13H2,1-5H3/p+1/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9582 kcal/mol

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -4.85628	SlogP: 4.3066	Reactive groups: 0

Topological Properties
Globularity: 0.451806	Sterimol/B1: 2.84516	Sterimol/B2: 4.89582	Sterimol/B3: 5.70163
Sterimol/B4: 10.5379	Sterimol/L: 12.8758

Surface and Volume Properties
Accessible surface: 630.382	Positive charged surface: 461.46	Negative charged surface: 168.922	Volume: 362.5
Hydrophobic surface: 562.895	Hydrophilic surface: 67.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02279032
NCID-ZINC01635238